3-methyl-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide

• ChemBase编号: 285664
• 分子式: C15H16N2OS
• 平均质量: 272.36534
• 单一同位素质量: 272.09833414
• SMILES: C(=O)(c1c(ccs1)C)Nc1cc2c(NCCC2)cc1
• Canonical SMILES: O=C(c1sccc1C)Nc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C15H16N2OS/c1-10-6-8-19-14(10)15(18)17-12-4-5-13-11(9-12)3-2-7-16-13/h4-6,8-9,16H,2-3,7H2,1H3,(H,17,18)
• InChIKey: PISHSIFMHAXKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide
• 别名: 3-methyl-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide

登记号

• MDL号: MFCD18557430
• PubChem SID: 180671195
• PubChem CID: 63283125

理论计算性质

• Acid pKa: 12.048737
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3614335
• LogD (pH = 7.4): 3.4474437
• Log P: 3.4486687
• 摩尔折射率: 81.627 cm^3
• 极化性: 29.220114 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 135 - 137°C
• 疏水性(logP): 2.69

产品相关信息

• 纯度: 95%